C129H131FN20O8 — CID 158109005
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide (PubChem CID 158109005) has the molecular formula C129H131FN20O8 and a molecular weight of 2108.60 g/mol. Its IUPAC name is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide.
| Compound Name | N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide |
|---|---|
| PubChem CID | 158109005 |
| Molecular Formula | C129H131FN20O8 |
| Molecular Weight | 2108.60 g/mol |
| Exact Mass | 2107.04 |
| IUPAC Name | N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide |
| SMILES | Cc1ccn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc(C#N)c4)c3)cc(N3CCN(C)CC3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)c1.Cc1coc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCN(C)CC3)c2)c1 |
| InChI | InChI=1S/C34H33FN6O2.C33H33N5O2.C31H31N5O2.C31H34N4O2/c1-22-16-32(43-21-22)26-17-28(20-29(18-26)41-14-12-40(3)13-15-41)37-33(42)25-5-4-23(2)31(19-25)39-34-36-11-10-30(38-34)24-6-8-27(35)9-7-24;1-23-10-12-38(22-23)29-19-27(18-28(20-29)37-15-13-36(3)14-16-37)35-33(39)26-8-7-24(2)32(17-26)40-31-6-4-5-25-9-11-34-21-30(25)31;1-22-9-10-36(21-22)28-18-26(17-27(19-28)35-13-11-34(3)12-14-35)33-31(37)25-8-7-23(2)30(16-25)38-29-6-4-5-24(15-29)20-32;1-22-12-14-35(19-22)28-16-24(20-34-13-6-7-26(32)21-34)15-27(18-28)33-31(36)25-11-10-23(2)30(17-25)37-29-8-4-3-5-9-29/h4-11,16-21H,12-15H2,1-3H3,(H,37,42)(H,36,38,39);4-12,17-22H,13-16H2,1-3H3,(H,35,39);4-10,15-19,21H,11-14H2,1-3H3,(H,33,37);3-5,8-12,14-19,26H,6-7,13,20-21,32H2,1-2H3,(H,33,36)/t;;;26-/m...0/s1 |
| InChIKey | FQENPYMRCOSFMX-GHFAVQOKSA-N |
| XLogP | 25.17 |
| TPSA | 295.21 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2108.60 |
| LogP ≤ 5 | 25.17 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 24 |